6-methoxy-3-{[methyl(2-methylpropyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 509626
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN(CC(C)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN(CC(C)C)C
• InChI: InChI=1S/C16H22N2O2/c1-11(2)9-18(3)10-13-7-12-8-14(20-4)5-6-15(12)17-16(13)19/h5-8,11H,9-10H2,1-4H3,(H,17,19)
• InChIKey: AQWVRMHKTGFAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-{[methyl(2-methylpropyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-methoxy-3-{[methyl(2-methylpropyl)amino]methyl}-1H-quinolin-2-one
• Synonyms: 3-{[isobutyl(methyl)amino]methyl}-6-methoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81664133
• LogD (pH = 7.4): 0.61439043
• Log P: 2.5073001
• Molar Refractivity: 83.3452 cm^3
• Polarizability: 31.244907 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -3.67
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 5